Information card for entry 2211814

Structure parameters

• Chemical name: 1,3,8-Trihydroxy-6-methylanthraquinone monohydrate
• Formula: C15 H12 O6
• Calculated formula: C15 H12 O6
• SMILES: O=C1c2c(C(=O)c3c1c(O)cc(c3)C)cc(O)cc2O.O
• Title of publication: 1,3,8-Trihydroxy-6-methylanthraquinone monohydrate
• Authors of publication: Jin-Chan Zhu; Ying Liang; Heng-Shan Wang; Ying-Ming Pan; Yong Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o233 - o235
• a: 9.57 ± 0.003 Å
• b: 15.142 ± 0.003 Å
• c: 9.245 ± 0.003 Å
• α: 90°
• β: 113.14 ± 0.006°
• γ: 90°
• Cell volume: 1231.9 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes